On 5/6/13 6:51 AM, Sathish Kumar wrote:
hai
i would like to use Reax force field,can we use reax force field
in gromacs and if any one please tell to me weather reax ff is useful for
protein
It won't be easy to use Reax, if it's even possible. You would have to make
some serious code modifications, both in terms of energy calculations and
topology interpretation. The former could possibly be achieved with tabulated
potentials, but the latter would certainly have to be coded. Reax doesn't use
traditional bonds, and the Gromacs topology format doesn't know how to deal with
bond orders in lieu of actual bonds.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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